conformers_four_systems.cxs
ChimeraX session containing the four systems analyzed via molecular
dynamics simulations (WT and P57S variants of P. suis A and B).

ligands_in_pocket.cxs
ChimeraX session showing the superposition of ligands onto the
co-crystallized pABA, schematically illustrating the proximity of loop
L2 to the sulfa moiety.

simulations_package
Template scripts for conducting MD simulations in NAMD using the CHARMM
force field. The package includes parameter and topology files, as well
as AF3-generated initial models. Ten independent simulations were
performed for each system. A README file is included.

Each compressed tarball can be deployed using:
tar -xvf <name>.tar.gz <name>